LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (129.39021 195.17534 39.838149) with tilt (0 -0.38403279 0) 1 by 2 by 1 MPI processor grid reading atoms ... 92160 atoms read_data CPU = 0.341 seconds Changing box ... triclinic box = (0 0 0) to (129.39021 195.17534 39.838149) with tilt (0 -0.38403279 0) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.0056959 ghost atom cutoff = 5.0056959 binsize = 2.502848, bins = 52 78 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 25.12 | 25.12 | 25.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -409722.64 0 -409722.64 2966.1561 10 0 -409789.12 0 -409789.12 2517.4562 Loop time of 0.843406 on 2 procs for 10 steps with 92160 atoms 90.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -409722.639533658 -409789.115710418 -409789.119149586 Force two-norm initial, final = 122.71179 9.6943859 Force max component initial, final = 14.365887 0.3335751 Final line search alpha, max atom move = 3.6581443e-05 1.2202659e-05 Iterations, force evaluations = 10 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65783 | 0.65842 | 0.65901 | 0.1 | 78.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12533 | 0.13135 | 0.13737 | 1.7 | 15.57 Output | 0.00047229 | 0.00048271 | 0.00049314 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05316 | | | 6.30 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 22318.5 ave 22321 max 22316 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.2265e+06 ave 1.22651e+06 max 1.2265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2453008 Ave neighs/atom = 26.61684 Neighbor list builds = 0 Dangerous builds = 0 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 10 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.5 | 19.5 | 19.5 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -409789.12 0 -409789.12 2517.4562 Loop time of 3.021e-06 on 2 procs for 0 steps with 92160 atoms 132.4% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.021e-06 | | |100.00 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 22316 ave 22319 max 22313 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.22659e+06 ave 1.22667e+06 max 1.22651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2453184 Ave neighs/atom = 26.61875 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01